(3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide

C21H22ClN2O3+ — CID 87088004

IUPAC(3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)[N+]1(Cc2cccc(Cl)c2)CCCC1=O
InChIInChI=1S/C21H21ClN2O3/c22-17-9-4-8-16(12-17)14-24(11-5-10-19(24)25)18(20(26)21(23)27)13-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,13-14H2,(H-,23,27)/p+1/t18-,24?/m0/s1
InChIKeyUYZDGUGRPLROFL-VEXWJQHLSA-O
MW385.87 g/mol
LogP2.64
Rot. Bonds7

About (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide

(3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide (PubChem CID 87088004) has the molecular formula C21H22ClN2O3+ and a molecular weight of 385.87 g/mol. Its IUPAC name is (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide
PubChem CID87088004
Molecular FormulaC21H22ClN2O3+
Molecular Weight385.87 g/mol
Exact Mass385.13
IUPAC Name(3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)[N+]1(Cc2cccc(Cl)c2)CCCC1=O
InChIInChI=1S/C21H21ClN2O3/c22-17-9-4-8-16(12-17)14-24(11-5-10-19(24)25)18(20(26)21(23)27)13-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,13-14H2,(H-,23,27)/p+1/t18-,24?/m0/s1
InChIKeyUYZDGUGRPLROFL-VEXWJQHLSA-O
XLogP2.64
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide (CID 87088004) is (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide is NC(=O)C(=O)[C@H](Cc1ccccc1)[N+]1(Cc2cccc(Cl)c2)CCCC1=O.
What is the InChIKey of (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide?
The InChIKey is UYZDGUGRPLROFL-VEXWJQHLSA-O. The full InChI is InChI=1S/C21H21ClN2O3/c22-17-9-4-8-16(12-17)14-24(11-5-10-19(24)25)18(20(26)21(23)27)13-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,13-14H2,(H-,23,27)/p+1/t18-,24?/m0/s1.
What are the key properties of (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide?
(3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide has a molecular weight of 385.87 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-1-ium-1-yl]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 87088004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).